==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=25-SEP-2011 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER LIGASE 09-SEP-11 3TQT . COMPND 2 MOLECULE: D-ALANINE--D-ALANINE LIGASE; . SOURCE 2 ORGANISM_SCIENTIFIC: COXIELLA BURNETII; . AUTHOR M.RUDOLPH,J.CHEUNG,M.FRANKLIN,M.CASSIDY,E.GARY,F.BURSHTEYN,J . 685 9 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 27007.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 482 70.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 36 5.3 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 117 17.1 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 2 0.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-5), SAME NUMBER PER 100 RESIDUES . 5 0.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 1 0.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-3), SAME NUMBER PER 100 RESIDUES . 1 0.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-2), SAME NUMBER PER 100 RESIDUES . 0 0.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-1), SAME NUMBER PER 100 RESIDUES . 0 0.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+0), SAME NUMBER PER 100 RESIDUES . 0 0.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+1), SAME NUMBER PER 100 RESIDUES . 53 7.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 38 5.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 218 31.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 10 1.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+5), SAME NUMBER PER 100 RESIDUES . 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 *** HISTOGRAMS OF *** . 0 0 0 0 0 2 2 7 1 2 2 0 0 2 0 0 2 0 0 0 0 0 0 0 0 0 0 1 0 1 RESIDUES PER ALPHA HELIX . 4 0 0 2 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 PARALLEL BRIDGES PER LADDER . 0 7 7 4 2 2 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ANTIPARALLEL BRIDGES PER LADDER . 0 2 2 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 LADDERS PER SHEET . # RESIDUE AA STRUCTURE BP1 BP2 ACC N-H-->O O-->H-N N-H-->O O-->H-N TCO KAPPA ALPHA PHI PSI X-CA Y-CA Z-CA 1 2 A A 0 0 131 0, 0.0 3,-0.0 0, 0.0 4,-0.0 0.000 360.0 360.0 360.0 136.3 74.0 79.8 -9.8 2 3 A E + 0 0 199 1,-0.0 2,-0.3 2,-0.0 0, 0.0 0.672 360.0 42.8 -86.7 -19.2 77.5 78.2 -10.2 3 4 A K S S- 0 0 74 33,-0.0 2,-0.4 34,-0.0 33,-0.2 -0.893 82.6-115.8-127.5 155.2 76.0 74.7 -10.8 4 5 A L E -a 36 0A 70 31,-2.4 33,-2.3 -2,-0.3 2,-0.6 -0.741 31.5-125.8 -85.5 137.3 73.1 73.2 -12.7 5 6 A H E -a 37 0A 43 -2,-0.4 91,-3.0 31,-0.2 92,-1.4 -0.760 28.6-170.0 -85.8 121.1 70.5 71.6 -10.5 6 7 A I E -ab 38 97A 0 31,-2.5 33,-3.0 -2,-0.6 2,-0.5 -0.946 8.0-160.2-114.1 129.2 69.9 68.0 -11.6 7 8 A S E -ab 39 98A 0 90,-2.3 92,-3.4 -2,-0.5 2,-0.6 -0.942 5.3-157.9-106.6 123.2 67.0 65.9 -10.3 8 9 A V E -ab 40 99A 0 31,-3.0 33,-3.4 -2,-0.5 2,-0.5 -0.895 8.4-153.0-101.7 122.4 67.3 62.2 -10.6 9 10 A L E +ab 41 100A 0 90,-2.4 92,-1.9 -2,-0.6 2,-0.3 -0.832 26.2 157.2 -97.4 130.3 63.9 60.4 -10.5 10 11 A C E +a 42 0A 0 31,-2.5 33,-2.5 -2,-0.5 2,-0.6 -0.930 35.2 34.7-146.7 169.0 63.9 56.8 -9.3 11 12 A G E +a 43 0A 0 6,-0.4 92,-0.2 90,-0.4 33,-0.2 -0.811 62.4 163.0 93.5-120.2 61.7 54.1 -7.8 12 13 A G - 0 0 1 31,-3.2 2,-1.6 -2,-0.6 5,-0.1 -0.004 57.2 -63.7 93.4 164.6 58.2 54.3 -9.1 13 14 A Q S S+ 0 0 30 33,-0.1 2,-0.3 3,-0.1 -1,-0.1 -0.685 96.9 109.4 -86.8 83.4 55.2 52.0 -9.2 14 15 A S S > S- 0 0 8 -2,-1.6 3,-1.6 92,-0.1 4,-0.1 -0.976 79.8-120.0-157.9 146.9 57.0 49.5 -11.4 15 16 A T T 3 S+ 0 0 69 -2,-0.3 3,-0.3 1,-0.3 4,-0.2 0.621 114.3 62.4 -71.3 -10.9 58.4 46.0 -10.9 16 17 A E T 3> + 0 0 34 87,-0.4 4,-2.6 1,-0.2 87,-0.3 0.188 69.0 119.6 -96.0 18.0 61.8 47.4 -11.9 17 18 A H H <> S+ 0 0 6 -3,-1.6 4,-1.8 1,-0.2 -6,-0.4 0.888 73.9 45.8 -46.8 -52.1 61.6 49.7 -8.8 18 19 A E H > S+ 0 0 119 -3,-0.3 4,-1.9 1,-0.2 -1,-0.2 0.883 112.0 49.7 -68.2 -37.8 64.8 48.3 -7.2 19 20 A I H > S+ 0 0 87 2,-0.2 4,-2.9 1,-0.2 284,-0.3 0.890 107.4 57.8 -63.4 -37.8 66.8 48.3 -10.4 20 21 A S H X S+ 0 0 0 -4,-2.6 4,-3.0 1,-0.2 -2,-0.2 0.921 105.6 48.7 -57.0 -45.9 65.7 51.9 -10.8 21 22 A I H X S+ 0 0 4 -4,-1.8 4,-2.4 2,-0.2 -1,-0.2 0.917 111.7 49.0 -61.9 -44.0 67.2 52.8 -7.4 22 23 A Q H X S+ 0 0 96 -4,-1.9 4,-1.9 2,-0.2 283,-0.2 0.890 111.8 49.0 -65.1 -39.3 70.5 51.1 -8.3 23 24 A S H X S+ 0 0 0 -4,-2.9 4,-2.4 2,-0.2 -2,-0.2 0.947 112.1 49.1 -58.8 -49.7 70.6 52.9 -11.7 24 25 A A H X S+ 0 0 0 -4,-3.0 4,-3.1 77,-0.3 5,-0.2 0.868 107.7 54.6 -60.7 -37.7 69.9 56.2 -9.9 25 26 A K H X S+ 0 0 32 -4,-2.4 4,-2.7 2,-0.2 -1,-0.2 0.923 109.2 47.1 -64.3 -42.2 72.7 55.5 -7.3 26 27 A N H X S+ 0 0 19 -4,-1.9 4,-1.5 2,-0.2 -2,-0.2 0.934 114.2 47.3 -63.7 -44.8 75.2 55.0 -10.0 27 28 A I H X S+ 0 0 0 -4,-2.4 4,-2.6 2,-0.2 3,-0.4 0.942 114.0 47.0 -60.9 -47.2 74.2 58.1 -11.8 28 29 A V H < S+ 0 0 6 -4,-3.1 -2,-0.2 1,-0.2 -1,-0.2 0.901 114.6 47.5 -62.8 -38.7 74.2 60.1 -8.6 29 30 A N H < S+ 0 0 111 -4,-2.7 -1,-0.2 -5,-0.2 -2,-0.2 0.747 118.5 41.6 -71.0 -23.1 77.6 58.7 -7.7 30 31 A T H < S+ 0 0 25 -4,-1.5 -2,-0.2 -3,-0.4 -1,-0.2 0.678 82.2 111.2-105.3 -22.2 78.9 59.4 -11.2 31 32 A L S < S- 0 0 8 -4,-2.6 2,-0.5 -5,-0.2 7,-0.1 -0.337 85.2 -99.8 -55.1 131.2 77.5 62.9 -11.9 32 33 A D >> - 0 0 57 289,-0.3 3,-1.6 1,-0.2 4,-1.5 -0.350 30.0-155.4 -60.9 107.0 80.4 65.4 -12.0 33 34 A A T 34 S+ 0 0 67 -2,-0.5 -1,-0.2 1,-0.3 -2,-0.1 0.729 91.0 62.0 -59.4 -22.1 80.1 67.0 -8.5 34 35 A A T 34 S+ 0 0 70 1,-0.2 -1,-0.3 3,-0.0 -2,-0.1 0.794 112.5 34.7 -71.2 -28.1 81.8 70.1 -10.0 35 36 A K T <4 S+ 0 0 84 -3,-1.6 -31,-2.4 1,-0.1 2,-0.4 0.708 114.1 52.1 -99.7 -23.9 79.0 70.7 -12.4 36 37 A Y E < -a 4 0A 10 -4,-1.5 2,-0.6 -33,-0.2 -31,-0.2 -0.923 52.1-152.0-130.9 140.3 75.9 69.7 -10.6 37 38 A L E -a 5 0A 80 -33,-2.3 -31,-2.5 -2,-0.4 2,-0.5 -0.962 40.0-147.9 -98.3 117.8 73.9 70.1 -7.5 38 39 A I E +a 6 0A 16 -2,-0.6 2,-0.4 -33,-0.2 -31,-0.2 -0.766 22.1 179.2-100.8 128.7 72.2 66.7 -7.4 39 40 A S E -a 7 0A 10 -33,-3.0 -31,-3.0 -2,-0.5 2,-0.5 -0.958 16.7-146.3-118.4 145.1 68.7 66.1 -5.9 40 41 A V E -aC 8 52A 0 12,-2.9 12,-3.4 -2,-0.4 2,-0.6 -0.946 3.7-157.6-113.7 129.0 67.0 62.7 -5.9 41 42 A I E -aC 9 51A 0 -33,-3.4 -31,-2.5 -2,-0.5 2,-0.5 -0.935 11.8-161.3-104.0 119.0 63.3 62.3 -6.3 42 43 A F E -aC 10 50A 6 8,-2.8 8,-2.4 -2,-0.6 2,-0.6 -0.889 6.4-164.6-102.5 126.9 62.1 59.0 -4.9 43 44 A I E -aC 11 49A 7 -33,-2.5 -31,-3.2 -2,-0.5 6,-0.2 -0.952 18.7-148.9-106.9 117.9 58.7 57.7 -6.0 44 45 A D > - 0 0 17 4,-2.6 3,-1.6 -2,-0.6 -32,-0.0 -0.048 33.4 -84.5 -80.7-173.1 57.6 55.0 -3.6 45 46 A H T 3 S+ 0 0 111 1,-0.3 -1,-0.1 2,-0.1 -28,-0.0 0.707 128.6 46.7 -70.1 -20.6 55.4 51.9 -4.3 46 47 A V T 3 S- 0 0 90 2,-0.1 -1,-0.3 383,-0.0 -33,-0.1 0.314 123.6-100.8-100.9 7.2 52.1 53.8 -3.9 47 48 A G S < S+ 0 0 5 -3,-1.6 2,-0.3 1,-0.3 -2,-0.1 0.659 70.3 148.3 88.3 16.4 53.3 56.7 -6.0 48 49 A R - 0 0 129 381,-0.1 -4,-2.6 -36,-0.0 2,-0.4 -0.664 39.2-135.5 -81.9 140.8 54.2 59.2 -3.3 49 50 A W E +C 43 0A 8 26,-0.5 26,-2.4 -2,-0.3 2,-0.4 -0.804 22.8 179.3-103.2 139.2 57.1 61.5 -4.2 50 51 A Y E -CD 42 74A 20 -8,-2.4 -8,-2.8 -2,-0.4 2,-0.5 -0.975 17.8-141.2-133.6 145.5 60.0 62.5 -1.9 51 52 A L E -CD 41 73A 0 22,-3.3 22,-2.8 -2,-0.4 2,-0.6 -0.936 9.0-168.1-110.6 132.0 63.0 64.7 -2.5 52 53 A I E +C 40 0A 2 -12,-3.4 -12,-2.9 -2,-0.5 20,-0.1 -0.961 6.0 179.5-113.2 114.7 66.4 63.9 -1.1 53 54 A D + 0 0 54 -2,-0.6 3,-0.1 18,-0.4 -1,-0.1 0.361 67.1 73.6-103.9 7.0 68.7 66.9 -1.4 54 55 A Q >> - 0 0 86 1,-0.1 3,-1.4 -14,-0.1 4,-1.3 -0.864 61.9-171.8-114.3 94.5 71.8 65.3 0.1 55 56 A P H 3> S+ 0 0 28 0, 0.0 4,-2.1 0, 0.0 5,-0.2 0.844 83.0 63.5 -55.9 -36.6 73.0 62.9 -2.7 56 57 A E H 3> S+ 0 0 107 1,-0.2 4,-1.6 2,-0.2 5,-0.1 0.851 101.6 51.0 -56.5 -35.7 75.5 61.4 -0.3 57 58 A M H <> S+ 0 0 45 -3,-1.4 4,-1.6 2,-0.2 -1,-0.2 0.871 107.2 53.6 -70.2 -36.3 72.6 60.2 1.9 58 59 A F H < S+ 0 0 0 -4,-1.3 -2,-0.2 1,-0.2 -1,-0.2 0.872 110.9 46.4 -64.8 -38.0 71.0 58.6 -1.2 59 60 A L H < S+ 0 0 60 -4,-2.1 -1,-0.2 1,-0.2 -2,-0.2 0.843 115.9 46.4 -70.6 -31.9 74.2 56.7 -1.9 60 61 A A H < S+ 0 0 69 -4,-1.6 2,-0.3 -5,-0.2 -2,-0.2 0.686 117.8 29.4 -85.7 -20.7 74.6 55.6 1.7 61 62 A H S < S- 0 0 76 -4,-1.6 -1,-0.0 -5,-0.1 3,-0.0 -0.909 83.5 -96.8-138.8 160.2 71.1 54.5 2.4 62 63 A S > - 0 0 58 -2,-0.3 4,-1.8 1,-0.1 3,-0.2 -0.497 37.0-123.0 -70.0 148.5 68.0 52.9 0.8 63 64 A P H > S+ 0 0 4 0, 0.0 4,-2.2 0, 0.0 5,-0.2 0.865 113.9 60.8 -63.4 -29.6 65.5 55.6 -0.1 64 65 A D H > S+ 0 0 92 1,-0.2 4,-2.3 2,-0.2 5,-0.2 0.900 104.2 49.6 -58.9 -40.6 62.9 53.7 2.1 65 66 A H H > S+ 0 0 63 -3,-0.2 4,-3.0 2,-0.2 5,-0.2 0.924 109.2 51.2 -61.6 -44.2 65.3 54.3 5.0 66 67 A L H X>S+ 0 0 1 -4,-1.8 6,-2.0 1,-0.2 4,-1.4 0.849 108.9 51.7 -66.0 -35.0 65.5 58.0 4.2 67 68 A V H <5S+ 0 0 37 -4,-2.2 -1,-0.2 4,-0.2 -2,-0.2 0.956 112.7 44.7 -61.8 -51.5 61.7 58.2 4.1 68 69 A K H <5S+ 0 0 159 -4,-2.3 -2,-0.2 1,-0.2 -1,-0.2 0.887 112.8 50.3 -64.5 -40.8 61.4 56.6 7.5 69 70 A E H <5S- 0 0 134 -4,-3.0 -1,-0.2 -5,-0.2 -2,-0.2 0.811 112.8-122.4 -64.4 -30.7 64.2 58.7 9.0 70 71 A G T <5S+ 0 0 50 -4,-1.4 -3,-0.2 -5,-0.2 -4,-0.1 0.378 83.6 112.1 102.1 -1.6 62.4 61.8 7.6 71 72 A S < + 0 0 30 -5,-1.0 2,-0.8 -6,-0.2 -18,-0.4 0.825 61.7 75.6 -74.8 -31.4 65.4 63.0 5.5 72 73 A A S S- 0 0 1 -6,-2.0 -20,-0.2 -9,-0.2 -2,-0.1 -0.754 86.8-141.0 -80.3 114.7 63.6 62.3 2.3 73 74 A R E -D 51 0A 88 -22,-2.8 -22,-3.3 -2,-0.8 -2,-0.1 -0.638 9.2-118.9 -89.9 125.9 61.1 65.1 2.1 74 75 A P E +D 50 0A 62 0, 0.0 15,-2.3 0, 0.0 2,-0.3 -0.359 45.2 177.3 -54.9 128.7 57.5 64.6 0.9 75 76 A I E -F 88 0B 2 -26,-2.4 -26,-0.5 13,-0.2 354,-0.2 -0.927 24.3-170.3-133.3 159.4 57.0 66.8 -2.2 76 77 A T E -F 87 0B 2 11,-2.9 11,-2.9 -2,-0.3 2,-0.3 -0.645 36.3 -92.2-125.8-164.0 54.5 67.7 -4.8 77 78 A I E -F 86 0B 0 350,-0.3 2,-0.7 9,-0.2 350,-0.3 -0.770 16.9-138.3-114.9 158.4 55.0 69.8 -7.9 78 79 A A > - 0 0 1 7,-2.9 3,-1.2 -2,-0.3 6,-0.1 -0.869 23.2-146.2-116.0 96.3 54.5 73.4 -8.7 79 80 A F T 3 S+ 0 0 12 -2,-0.7 320,-0.1 346,-0.3 319,-0.1 -0.303 82.3 17.3 -59.0 142.2 52.8 73.9 -12.1 80 81 A G T 3 S+ 0 0 27 38,-0.4 2,-1.5 317,-0.3 -1,-0.2 0.037 92.2 113.5 87.2 -28.9 53.9 76.9 -14.0 81 82 A D < + 0 0 39 -3,-1.2 -3,-0.2 1,-0.2 -1,-0.2 -0.617 42.8 179.6 -78.8 91.2 57.1 77.3 -11.9 82 83 A A S S+ 0 0 59 -2,-1.5 -1,-0.2 1,-0.2 13,-0.1 0.816 76.2 42.0 -65.8 -31.7 59.6 76.6 -14.6 83 84 A A S S+ 0 0 59 1,-0.2 12,-2.0 -3,-0.1 -1,-0.2 0.861 123.9 29.8 -85.9 -38.6 62.6 77.1 -12.3 84 85 A K + 0 0 92 10,-0.3 -1,-0.2 1,-0.1 10,-0.2 -0.750 64.0 162.9-127.9 82.2 61.5 75.3 -9.1 85 86 A P + 0 0 0 0, 0.0 -7,-2.9 0, 0.0 2,-0.4 0.678 54.9 77.4 -77.6 -20.4 59.1 72.5 -10.0 86 87 A W E -FG 77 93B 0 7,-1.5 7,-2.9 -9,-0.2 2,-0.4 -0.792 59.7-171.2 -99.6 133.7 59.3 70.6 -6.7 87 88 A Q E -FG 76 92B 38 -11,-2.9 -11,-2.9 -2,-0.4 5,-0.2 -0.982 22.1-124.1-128.9 127.0 57.4 71.9 -3.7 88 89 A S E F 75 0B 31 3,-2.9 -13,-0.2 -2,-0.4 -38,-0.0 -0.348 360.0 360.0 -68.0 146.8 57.8 70.6 -0.1 89 90 A L 0 0 117 -15,-2.3 -1,-0.1 -2,-0.0 -14,-0.0 -0.578 360.0 360.0 -89.4 360.0 54.5 69.4 1.6 90 ! 0 0 0 0, 0.0 0, 0.0 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 360.0 0.0 0.0 0.0 91 95 A R 0 0 170 0, 0.0 -3,-2.9 0, 0.0 2,-0.3 0.000 360.0 360.0 360.0 117.1 59.7 75.5 0.2 92 96 A R E -G 87 0B 87 -5,-0.2 2,-0.4 -17,-0.0 -5,-0.2 -0.686 360.0-147.0 -99.3 150.6 60.4 75.0 -3.5 93 97 A Y E -G 86 0B 12 -7,-2.9 -7,-1.5 -2,-0.3 2,-0.1 -0.947 15.3-121.3-122.0 139.0 63.4 73.3 -5.1 94 98 A S - 0 0 28 -2,-0.4 2,-0.3 -10,-0.2 -10,-0.3 -0.326 24.3-179.9 -74.2 151.2 65.2 74.1 -8.3 95 99 A A + 0 0 2 -12,-2.0 -89,-0.2 -13,-0.1 3,-0.1 -0.878 13.4 175.3-150.1 121.4 65.6 71.7 -11.2 96 100 A D S S+ 0 0 55 -91,-3.0 2,-0.3 1,-0.4 -90,-0.2 0.638 80.7 5.7 -93.6 -21.1 67.5 72.7 -14.4 97 101 A C E -b 6 0A 1 -92,-1.4 -90,-2.3 24,-0.1 2,-0.4 -0.946 68.0-141.3-163.0 141.6 67.2 69.2 -15.8 98 102 A V E -be 7 123A 0 24,-2.3 26,-2.7 -2,-0.3 -90,-0.2 -0.879 2.7-155.6-110.6 138.7 65.6 66.0 -14.8 99 103 A F E -b 8 0A 0 -92,-3.4 -90,-2.4 -2,-0.4 2,-0.4 -0.879 14.8-153.5-111.8 94.6 67.1 62.5 -15.3 100 104 A P E +b 9 0A 1 0, 0.0 -90,-0.1 0, 0.0 -92,-0.1 -0.575 24.5 166.1 -70.3 121.5 64.1 60.1 -15.4 101 105 A M + 0 0 0 -92,-1.9 2,-0.6 -2,-0.4 -90,-0.4 -0.123 28.5 122.8-133.7 37.6 65.5 56.8 -14.2 102 106 A V - 0 0 1 5,-0.2 2,-0.2 -92,-0.2 -90,-0.1 -0.912 52.4-146.0 -96.0 118.2 62.4 54.9 -13.6 103 107 A H - 0 0 9 -2,-0.6 -87,-0.4 -87,-0.3 4,-0.3 -0.602 55.1 -13.3 -84.3 147.2 62.4 51.7 -15.6 104 108 A G S >>>S+ 0 0 5 -2,-0.2 4,-3.0 196,-0.2 5,-0.7 -0.349 112.5 39.5 71.6-142.4 59.3 50.2 -17.1 105 109 A T T 345S- 0 0 22 1,-0.2 2,-1.9 2,-0.2 -89,-0.1 -0.072 130.0 -2.3 -45.7 137.2 55.8 51.2 -16.1 106 110 A Q T 345S+ 0 0 15 1,-0.2 6,-2.7 -94,-0.1 7,-0.3 -0.175 130.8 62.0 74.9 -43.4 55.4 55.0 -15.6 107 111 A G T <45S+ 0 0 0 -2,-1.9 -5,-0.2 -3,-0.5 -2,-0.2 0.827 116.5 19.8 -86.2 -35.8 59.1 55.7 -16.3 108 112 A E T <5S+ 0 0 23 -4,-3.0 27,-0.2 1,-0.1 -3,-0.2 0.479 109.0 76.8-110.4 -8.5 59.6 54.5 -19.8 109 113 A D S S+ 0 0 0 -3,-0.1 4,-2.2 -4,-0.1 353,-0.2 0.255 96.4 107.9 92.3 -12.6 55.8 58.3 -21.4 111 115 A A H > S+ 0 0 1 2,-0.2 4,-1.8 1,-0.2 -4,-0.2 0.972 85.5 37.9 -64.4 -54.5 53.9 59.0 -18.2 112 116 A L H > S+ 0 0 1 -6,-2.7 4,-2.2 1,-0.2 -1,-0.2 0.898 116.5 53.6 -61.9 -42.7 56.8 60.6 -16.3 113 117 A Q H > S+ 0 0 0 -7,-0.3 4,-2.3 1,-0.2 -1,-0.2 0.880 106.0 54.8 -56.7 -40.1 57.9 62.3 -19.5 114 118 A G H X S+ 0 0 0 -4,-2.2 4,-2.1 2,-0.2 -2,-0.2 0.902 107.5 47.7 -63.7 -41.9 54.4 63.7 -19.9 115 119 A L H X S+ 0 0 0 -4,-1.8 4,-1.6 2,-0.2 -1,-0.2 0.917 111.6 51.4 -62.7 -42.3 54.5 65.2 -16.4 116 120 A L H <>S+ 0 0 0 -4,-2.2 5,-2.6 1,-0.2 -2,-0.2 0.858 108.4 51.1 -67.2 -35.1 57.9 66.7 -17.1 117 121 A E H ><5S+ 0 0 48 -4,-2.3 3,-1.4 1,-0.2 -1,-0.2 0.905 108.2 52.2 -63.7 -42.1 56.6 68.2 -20.4 118 122 A L H 3<5S+ 0 0 4 -4,-2.1 -38,-0.4 1,-0.3 -2,-0.2 0.808 110.2 48.8 -65.4 -28.6 53.7 69.7 -18.4 119 123 A L T 3<5S- 0 0 4 -4,-1.6 -1,-0.3 -5,-0.1 -2,-0.2 0.442 109.1-128.9 -86.4 -2.0 56.2 71.2 -16.0 120 124 A N T < 5 + 0 0 25 -3,-1.4 -3,-0.2 1,-0.2 -2,-0.1 0.873 55.8 153.0 54.6 39.5 58.2 72.5 -19.0 121 125 A L < - 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C 0 627G 1 -159,-0.4 2,-0.6 -2,-0.3 -15,-0.2 -0.996 18.6-160.8-118.0 126.5 42.6 60.6 -36.1 643 318 B N E - C 0 626G 18 -17,-3.1 -17,-2.8 -2,-0.5 -159,-0.1 -0.920 11.2-176.7-110.1 114.9 41.7 63.2 -33.5 644 319 B T S S+ 0 0 1 -2,-0.6 -169,-0.4 1,-0.3 -20,-0.2 0.675 86.7 34.0 -88.3 -18.8 41.7 61.8 -30.0 645 320 B I S S+ 0 0 4 -171,-0.1 -1,-0.3 -19,-0.1 -192,-0.2 -0.626 85.1 176.9-128.4 75.7 40.5 65.1 -28.4 646 321 B P - 0 0 3 0, 0.0 6,-0.1 0, 0.0 -2,-0.0 -0.287 45.8 -72.0 -71.7 163.3 38.2 66.5 -31.1 647 322 B G - 0 0 13 1,-0.1 7,-0.5 4,-0.1 -277,-0.1 -0.266 43.3-172.5 -53.1 140.4 36.3 69.7 -30.5 648 323 B F + 0 0 0 -279,-0.3 -1,-0.1 6,-0.1 -271,-0.1 0.020 36.6 130.3-126.8 25.6 33.4 69.2 -28.1 649 324 B T S > S- 0 0 17 -273,-0.1 3,-1.6 1,-0.1 -276,-0.1 -0.208 79.0 -92.9 -71.6 172.1 31.7 72.6 -28.4 650 325 B N T 3 S+ 0 0 110 1,-0.3 -1,-0.1 -278,-0.2 -277,-0.0 0.637 129.5 36.8 -65.8 -11.0 28.0 72.8 -29.0 651 326 B I T 3 S+ 0 0 125 4,-0.0 -1,-0.3 5,-0.0 2,-0.1 0.323 89.6 124.6-118.5 6.5 28.6 72.9 -32.7 652 327 B S <> - 0 0 18 -3,-1.6 4,-1.8 1,-0.1 5,-0.2 -0.365 64.9-125.5 -73.4 149.5 31.6 70.5 -32.9 653 328 B M H > S+ 0 0 13 1,-0.2 4,-3.3 2,-0.2 5,-0.3 0.856 99.2 63.1 -63.8 -39.9 31.4 67.6 -35.2 654 329 B Y H > S+ 0 0 0 -7,-0.5 4,-1.6 1,-0.2 -1,-0.2 0.952 113.5 31.0 -57.3 -58.3 32.1 64.8 -32.7 655 330 B P H > S+ 0 0 4 0, 0.0 4,-2.8 0, 0.0 -1,-0.2 0.861 119.3 55.9 -68.3 -33.1 29.1 65.3 -30.5 656 331 B K H X S+ 0 0 65 -4,-1.8 4,-2.5 2,-0.2 -2,-0.2 0.915 105.4 51.0 -64.3 -42.0 26.9 66.5 -33.4 657 332 B M H X S+ 0 0 0 -4,-3.3 4,-0.6 2,-0.2 -68,-0.5 0.908 112.8 46.9 -62.2 -40.0 27.6 63.4 -35.4 658 333 B W H ><>S+ 0 0 14 -4,-1.6 5,-2.4 -5,-0.3 3,-1.5 0.952 109.5 52.1 -65.0 -49.4 26.6 61.3 -32.4 659 334 B E H ><5S+ 0 0 99 -4,-2.8 3,-1.5 1,-0.3 -2,-0.2 0.907 110.0 50.9 -48.5 -44.8 23.4 63.3 -31.7 660 335 B A H 3<5S+ 0 0 44 -4,-2.5 -1,-0.3 1,-0.3 -2,-0.2 0.672 106.2 56.3 -69.1 -18.2 22.6 62.7 -35.4 661 336 B S T <<5S- 0 0 38 -3,-1.5 -1,-0.3 -4,-0.6 -2,-0.2 0.105 130.2 -90.4-103.0 18.8 23.2 59.0 -34.8 662 337 B G T < 5S+ 0 0 69 -3,-1.5 -3,-0.2 1,-0.1 -2,-0.1 0.666 95.1 115.3 85.9 18.0 20.6 58.8 -32.0 663 338 B L < - 0 0 18 -5,-2.4 -2,-0.2 -6,-0.1 -1,-0.1 -0.876 54.6-149.8-124.1 96.7 23.0 59.5 -29.2 664 339 B P > - 0 0 61 0, 0.0 4,-2.4 0, 0.0 3,-0.4 -0.255 27.0-110.2 -61.2 152.9 22.3 62.8 -27.3 665 340 B C H > S+ 0 0 16 1,-0.2 4,-2.9 2,-0.2 5,-0.2 0.868 114.0 54.6 -59.6 -43.4 25.2 64.6 -25.8 666 341 B P H > S+ 0 0 51 0, 0.0 4,-2.0 0, 0.0 -284,-0.3 0.915 113.4 44.2 -56.8 -41.5 24.4 64.0 -22.1 667 342 B N H > S+ 0 0 72 -3,-0.4 4,-2.4 2,-0.2 -2,-0.2 0.866 110.1 55.1 -70.4 -38.1 24.3 60.2 -22.8 668 343 B L H X S+ 0 0 0 -4,-2.4 4,-2.4 1,-0.2 -1,-0.2 0.937 109.3 48.4 -55.8 -46.9 27.4 60.4 -24.9 669 344 B L H X S+ 0 0 0 -4,-2.9 4,-2.4 1,-0.2 -2,-0.2 0.901 108.7 52.8 -63.9 -42.6 29.2 62.0 -21.9 670 345 B D H X S+ 0 0 7 -4,-2.0 4,-2.8 1,-0.2 -1,-0.2 0.910 111.1 47.3 -56.6 -44.9 27.8 59.3 -19.5 671 346 B Q H X S+ 0 0 55 -4,-2.4 4,-3.0 2,-0.2 5,-0.2 0.896 109.0 53.7 -67.6 -38.8 29.2 56.6 -21.8 672 347 B L H X S+ 0 0 0 -4,-2.4 4,-1.9 2,-0.2 -198,-0.2 0.924 112.7 44.5 -59.8 -42.9 32.6 58.4 -22.1 673 348 B I H X S+ 0 0 2 -4,-2.4 4,-2.5 2,-0.2 -2,-0.2 0.919 113.7 48.9 -67.4 -44.2 32.8 58.5 -18.3 674 349 B E H X S+ 0 0 91 -4,-2.8 4,-2.8 1,-0.2 5,-0.2 0.919 111.4 50.7 -61.3 -43.8 31.7 54.8 -17.9 675 350 B L H X S+ 0 0 30 -4,-3.0 4,-2.6 1,-0.2 -1,-0.2 0.896 110.8 49.4 -59.7 -41.0 34.2 53.8 -20.6 676 351 B A H X S+ 0 0 5 -4,-1.9 4,-2.6 -5,-0.2 -204,-0.3 0.925 113.3 44.6 -66.3 -44.7 36.9 55.6 -18.8 677 352 B I H X S+ 0 0 31 -4,-2.5 4,-2.7 2,-0.2 -2,-0.2 0.922 114.2 50.1 -67.3 -41.2 36.1 54.1 -15.4 678 353 B D H X S+ 0 0 85 -4,-2.8 4,-2.4 2,-0.2 5,-0.2 0.923 111.3 48.5 -62.7 -45.3 35.8 50.6 -16.9 679 354 B R H X S+ 0 0 43 -4,-2.6 4,-2.8 -5,-0.2 -1,-0.2 0.944 111.8 50.0 -57.8 -48.3 39.1 51.0 -18.7 680 355 B H H X S+ 0 0 43 -4,-2.6 4,-2.3 1,-0.2 -2,-0.2 0.907 109.2 52.0 -58.0 -42.4 40.7 52.2 -15.4 681 356 B Q H X S+ 0 0 116 -4,-2.7 4,-2.0 2,-0.2 -1,-0.2 0.932 112.3 44.4 -61.2 -46.5 39.2 49.2 -13.6 682 357 B E H X S+ 0 0 98 -4,-2.4 4,-2.3 1,-0.2 -2,-0.2 0.924 112.4 52.5 -64.8 -44.1 40.6 46.7 -16.0 683 358 B Q H X S+ 0 0 47 -4,-2.8 4,-2.2 1,-0.2 -1,-0.2 0.862 109.0 49.7 -60.0 -39.5 44.0 48.4 -16.2 684 359 B Q H X S+ 0 0 33 -4,-2.3 4,-2.8 -5,-0.2 5,-0.3 0.919 108.5 53.0 -65.7 -44.7 44.3 48.3 -12.4 685 360 B K H X S+ 0 0 147 -4,-2.0 4,-2.4 1,-0.2 -2,-0.2 0.929 110.8 48.1 -53.9 -47.3 43.4 44.6 -12.3 686 361 B L H X S+ 0 0 7 -4,-2.3 4,-2.6 1,-0.2 -2,-0.2 0.929 113.2 45.2 -62.3 -46.9 46.2 43.9 -14.8 687 362 B I H X S+ 0 0 33 -4,-2.2 4,-2.8 1,-0.2 -1,-0.2 0.893 113.8 49.5 -71.0 -35.8 48.9 45.9 -13.1 688 363 B R H X S+ 0 0 144 -4,-2.8 4,-2.0 2,-0.2 -1,-0.2 0.909 112.8 47.5 -63.9 -43.6 48.0 44.4 -9.7 689 364 B C H X S+ 0 0 25 -4,-2.4 4,-2.0 -5,-0.3 -2,-0.2 0.923 114.5 46.8 -65.2 -41.1 48.0 40.9 -11.1 690 365 B Y H < S+ 0 0 6 -4,-2.6 -2,-0.2 -482,-0.3 -1,-0.2 0.937 110.2 52.2 -66.3 -46.3 51.4 41.5 -12.8 691 366 B E H < S+ 0 0 85 -4,-2.8 -1,-0.2 1,-0.2 -2,-0.2 0.870 109.1 51.4 -57.8 -39.5 52.9 43.1 -9.7 692 367 B V H < 0 0 125 -4,-2.0 -1,-0.2 -5,-0.2 -2,-0.2 0.935 360.0 360.0 -62.6 -46.2 51.9 40.0 -7.7 693 368 B K < 0 0 133 -4,-2.0 -2,-0.2 -5,-0.1 -3,-0.2 0.923 360.0 360.0 -71.9 360.0 53.5 37.7 -10.2